[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate

C86H97F12N3O4P4S — CID 158158631

IUPAC[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])c1ccc2cc(O)ccc2c1.c1ccc([P+](CCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H48P2.C31H42N3.C10H8O4S.2F6P/c1(2-4-24-38-46(40-26-12-6-13-27-40,41-28-14-7-15-29-41)42-30-16-8-17-31-42)3-5-25-39-47(43-32-18-9-19-33-43,44-34-20-10-21-35-44)45-36-22-11-23-37-45;1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;2*1-7(2,3,4,5)6/h6-23,26-37H,1-5,24-25,38-39H2;13-24H,7-12H2,1-6H3;1-6,11H,(H,12,13,14);;/q+2;+1;;2*-1/p-1
InChIKeyUFFXJQKCZLFCKR-UHFFFAOYSA-M
MW1620.68 g/mol
LogP24.72
Rot. Bonds27

About [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate

[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate (PubChem CID 158158631) has the molecular formula C86H97F12N3O4P4S and a molecular weight of 1620.68 g/mol. Its IUPAC name is [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate.

Molecular Properties

Compound Name[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate
PubChem CID158158631
Molecular FormulaC86H97F12N3O4P4S
Molecular Weight1620.68 g/mol
Exact Mass1619.60
IUPAC Name[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])c1ccc2cc(O)ccc2c1.c1ccc([P+](CCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H48P2.C31H42N3.C10H8O4S.2F6P/c1(2-4-24-38-46(40-26-12-6-13-27-40,41-28-14-7-15-29-41)42-30-16-8-17-31-42)3-5-25-39-47(43-32-18-9-19-33-43,44-34-20-10-21-35-44)45-36-22-11-23-37-45;1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;2*1-7(2,3,4,5)6/h6-23,26-37H,1-5,24-25,38-39H2;13-24H,7-12H2,1-6H3;1-6,11H,(H,12,13,14);;/q+2;+1;;2*-1/p-1
InChIKeyUFFXJQKCZLFCKR-UHFFFAOYSA-M
XLogP24.72
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001620.68
LogP ≤ 524.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;carbanide;6-hydroxynaphthalene-2-sulfonate
CID 160717211
1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
CID 20841636
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
sodium 3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
CID 20803
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
CID 131875715
CID 131875715
tetrasodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
CID 159471107
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 17559
dialuminum;tris(2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate)
CID 11979396

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate?
The IUPAC name of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate (CID 158158631) is [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate.
What is the SMILES notation for [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate?
The canonical SMILES for [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])c1ccc2cc(O)ccc2c1.c1ccc([P+](CCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate?
The InChIKey is UFFXJQKCZLFCKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H48P2.C31H42N3.C10H8O4S.2F6P/c1(2-4-24-38-46(40-26-12-6-13-27-40,41-28-14-7-15-29-41)42-30-16-8-17-31-42)3-5-25-39-47(43-32-18-9-19-33-43,44-34-20-10-21-35-44)45-36-22-11-23-37-45;1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;2*1-7(2,3,4,5)6/h6-23,26-37H,1-5,24-25,38-39H2;13-24H,7-12H2,1-6H3;1-6,11H,(H,12,13,14);;/q+2;+1;;2*-1/p-1.
What are the key properties of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate?
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate has a molecular weight of 1620.68 g/mol, XLogP of 24.72, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;6-hydroxynaphthalene-2-sulfonate;triphenyl(9-triphenylphosphaniumylnonyl)phosphanium;dihexafluorophosphate is sourced from PubChem (CID 158158631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).